1,3,5-triazine-2,4,6-triamine hydrofluoride

• ChemBase ID: 97607
• Molecular Formular: C3H7FN6
• Molecular Mass: 146.1262832
• Monoisotopic Mass: 146.07162247
• SMILES: n1c(nc(nc1N)N)N.F
• Canonical SMILES: Nc1nc(N)nc(n1)N.F
• InChI: InChI=1S/C3H6N6.FH/c4-1-7-2(5)9-3(6)8-1;/h(H6,4,5,6,7,8,9);1H
• InChIKey: HSWVOAHDTZACBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-triamine hydrofluoride
• IUPAC Traditional name: melamine hydrofluoride
• Synonyms: Melamine/hydrogen fluoride; Hydrogen fluoride/melamine (80% HF); 三聚氰胺氢氟酸盐

Database IDs

• CAS Number: 7664-39-3; 123334-03-2
• MDL Number: MFCD00013169
• PubChem SID: 24860500; 162084203
• PubChem CID: 12219207

CALCULATED PROPERTIES

• Acid pKa: 15.715591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.521429
• LogD (pH = 7.4): -1.7199275
• Log P: -0.59468776
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 11.179959 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.339 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Toxic (T)
• UN Number: 1790
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 45-23/24/25-34
• Safety Statements: 53-26-27-36/37/39-45
• RID/ADR: UN 1790 8/PG 1

Product Information

• Concentration: 30:70 % (w/w)
• Empirical Formula (Hill Notation): C3H7FN6

DETAILS

Apollo Scientific Ltd - PC4827

A superior amine-HF fluorinating reagent for alkenes and alcohols:Fukuhara et al., Nippon Kagaku Kashi, 1985, 10, 1951;Yoneda et al, Chem Lett., 1984,7, 1341; ibid 1984, 7,1135